Materials id 568397 / CuMo3Cl7 / Pn-3 (201)

Phonon band structure

../../_images/mp-568397-band.png

Phonon DOS

../../_images/mp-568397-dos.png

Thermal properties at constant volume

Imaginary modes are excluded if they exist.

../../_images/mp-568397-tprops.png

POSCAR.yaml

POSCAR.yaml shows the crystal structure after the relaxation used for this phonon calculation.

lattice:
- [    12.7695935200000008,     0.0000000000000000,     0.0000000000000000 ] # a
- [     0.0000000000000000,    12.7695935200000008,     0.0000000000000000 ] # b
- [     0.0000000000000000,     0.0000000000000000,    12.7695935200000008 ] # c
points:
- symbol: Cu # 1
  coordinates: [  0.1905440400000000,  0.1905440400000000,  0.1905440400000000 ]
  mass: 63.546000
- symbol: Cu # 2
  coordinates: [  0.3094559600000000,  0.6905440400000000,  0.6905440400000000 ]
  mass: 63.546000
- symbol: Cu # 3
  coordinates: [  0.6905440400000000,  0.3094559600000000,  0.6905440400000000 ]
  mass: 63.546000
- symbol: Cu # 4
  coordinates: [  0.1905440400000000,  0.8094559600000000,  0.8094559600000000 ]
  mass: 63.546000
- symbol: Cu # 5
  coordinates: [  0.3094559600000000,  0.3094559600000000,  0.3094559600000000 ]
  mass: 63.546000
- symbol: Cu # 6
  coordinates: [  0.6905440400000000,  0.6905440400000000,  0.3094559600000000 ]
  mass: 63.546000
- symbol: Cu # 7
  coordinates: [  0.8094559600000000,  0.8094559600000000,  0.1905440400000000 ]
  mass: 63.546000
- symbol: Cu # 8
  coordinates: [  0.8094559600000000,  0.1905440400000000,  0.8094559600000000 ]
  mass: 63.546000
- symbol: Mo # 9
  coordinates: [  0.6123578800000000,  0.7756534100000000,  0.7181256200000000 ]
  mass: 95.940000
- symbol: Mo # 10
  coordinates: [  0.3876421200000000,  0.2243465900000000,  0.7181256200000000 ]
  mass: 95.940000
- symbol: Mo # 11
  coordinates: [  0.7181256200000000,  0.6123578800000000,  0.7756534100000000 ]
  mass: 95.940000
- symbol: Mo # 12
  coordinates: [  0.7818743800000000,  0.1123578800000000,  0.2756534100000000 ]
  mass: 95.940000
- symbol: Mo # 13
  coordinates: [  0.8876421200000000,  0.2756534100000000,  0.2181256200000000 ]
  mass: 95.940000
- symbol: Mo # 14
  coordinates: [  0.7243465900000000,  0.7818743800000000,  0.8876421200000000 ]
  mass: 95.940000
- symbol: Mo # 15
  coordinates: [  0.2243465900000000,  0.7181256200000000,  0.3876421200000000 ]
  mass: 95.940000
- symbol: Mo # 16
  coordinates: [  0.7181256200000000,  0.3876421200000000,  0.2243465900000000 ]
  mass: 95.940000
- symbol: Mo # 17
  coordinates: [  0.7243465900000000,  0.2181256200000000,  0.1123578800000000 ]
  mass: 95.940000
- symbol: Mo # 18
  coordinates: [  0.2181256200000000,  0.8876421200000000,  0.2756534100000000 ]
  mass: 95.940000
- symbol: Mo # 19
  coordinates: [  0.7756534100000000,  0.2818743800000000,  0.3876421200000000 ]
  mass: 95.940000
- symbol: Mo # 20
  coordinates: [  0.1123578800000000,  0.7243465900000000,  0.2181256200000000 ]
  mass: 95.940000
- symbol: Mo # 21
  coordinates: [  0.2756534100000000,  0.2181256200000000,  0.8876421200000000 ]
  mass: 95.940000
- symbol: Mo # 22
  coordinates: [  0.2818743800000000,  0.3876421200000000,  0.7756534100000000 ]
  mass: 95.940000
- symbol: Mo # 23
  coordinates: [  0.2181256200000000,  0.1123578800000000,  0.7243465900000000 ]
  mass: 95.940000
- symbol: Mo # 24
  coordinates: [  0.8876421200000000,  0.7243465900000000,  0.7818743800000000 ]
  mass: 95.940000
- symbol: Mo # 25
  coordinates: [  0.2756534100000000,  0.7818743800000000,  0.1123578800000000 ]
  mass: 95.940000
- symbol: Mo # 26
  coordinates: [  0.1123578800000000,  0.2756534100000000,  0.7818743800000000 ]
  mass: 95.940000
- symbol: Mo # 27
  coordinates: [  0.7818743800000000,  0.8876421200000000,  0.7243465900000000 ]
  mass: 95.940000
- symbol: Mo # 28
  coordinates: [  0.2243465900000000,  0.2818743800000000,  0.6123578800000000 ]
  mass: 95.940000
- symbol: Mo # 29
  coordinates: [  0.2818743800000000,  0.6123578800000000,  0.2243465900000000 ]
  mass: 95.940000
- symbol: Mo # 30
  coordinates: [  0.7756534100000000,  0.7181256200000000,  0.6123578800000000 ]
  mass: 95.940000
- symbol: Mo # 31
  coordinates: [  0.3876421200000000,  0.7756534100000000,  0.2818743800000000 ]
  mass: 95.940000
- symbol: Mo # 32
  coordinates: [  0.6123578800000000,  0.2243465900000000,  0.2818743800000000 ]
  mass: 95.940000
- symbol: Cl # 33
  coordinates: [  0.4336441900000000,  0.6752265400000000,  0.1253202000000000 ]
  mass: 35.453000
- symbol: Cl # 34
  coordinates: [  0.1752265400000000,  0.3746798000000000,  0.9336441900000000 ]
  mass: 35.453000
- symbol: Cl # 35
  coordinates: [  0.8860440800000000,  0.1139559200000000,  0.1139559200000000 ]
  mass: 35.453000
- symbol: Cl # 36
  coordinates: [  0.3247734600000000,  0.8746798000000000,  0.4336441900000000 ]
  mass: 35.453000
- symbol: Cl # 37
  coordinates: [  0.8746798000000000,  0.4336441900000000,  0.3247734600000000 ]
  mass: 35.453000
- symbol: Cl # 38
  coordinates: [  0.1139559200000000,  0.8860440800000000,  0.1139559200000000 ]
  mass: 35.453000
- symbol: Cl # 39
  coordinates: [  0.0696032800000000,  0.3129659800000000,  0.1706493500000000 ]
  mass: 35.453000
- symbol: Cl # 40
  coordinates: [  0.4303967200000000,  0.1870340200000000,  0.3293506500000000 ]
  mass: 35.453000
- symbol: Cl # 41
  coordinates: [  0.9336441900000000,  0.8247734600000000,  0.6253202000000000 ]
  mass: 35.453000
- symbol: Cl # 42
  coordinates: [  0.3129659800000000,  0.8293506500000000,  0.9303967200000000 ]
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- symbol: Cl # 43
  coordinates: [  0.3129659800000000,  0.1706493500000000,  0.0696032800000000 ]
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- symbol: Cl # 44
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- symbol: Cl # 45
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- symbol: Cl # 46
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- symbol: Cl # 47
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- symbol: Cl # 50
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- symbol: Cl # 51
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  mass: 35.453000
- symbol: Cl # 52
  coordinates: [  0.3293506500000000,  0.4303967200000000,  0.1870340200000000 ]
  mass: 35.453000
- symbol: Cl # 53
  coordinates: [  0.8247734600000000,  0.3746798000000000,  0.0663558100000000 ]
  mass: 35.453000
- symbol: Cl # 54
  coordinates: [  0.1752265400000000,  0.6253202000000000,  0.0663558100000000 ]
  mass: 35.453000
- symbol: Cl # 55
  coordinates: [  0.3746798000000000,  0.9336441900000000,  0.1752265400000000 ]
  mass: 35.453000
- symbol: Cl # 56
  coordinates: [  0.3860440800000000,  0.3860440800000000,  0.6139559200000000 ]
  mass: 35.453000
- symbol: Cl # 57
  coordinates: [  0.1253202000000000,  0.4336441900000000,  0.6752265400000000 ]
  mass: 35.453000
- symbol: Cl # 58
  coordinates: [  0.8129659800000000,  0.6706493500000000,  0.4303967200000000 ]
  mass: 35.453000
- symbol: Cl # 59
  coordinates: [  0.4303967200000000,  0.8129659800000000,  0.6706493500000000 ]
  mass: 35.453000
- symbol: Cl # 60
  coordinates: [  0.3860440800000000,  0.6139559200000000,  0.3860440800000000 ]
  mass: 35.453000
- symbol: Cl # 61
  coordinates: [  0.5696032800000000,  0.1870340200000000,  0.6706493500000000 ]
  mass: 35.453000
- symbol: Cl # 62
  coordinates: [  0.9336441900000000,  0.1752265400000000,  0.3746798000000000 ]
  mass: 35.453000
- symbol: Cl # 63
  coordinates: [  0.4336441900000000,  0.3247734600000000,  0.8746798000000000 ]
  mass: 35.453000
- symbol: Cl # 64
  coordinates: [  0.3746798000000000,  0.0663558100000000,  0.8247734600000000 ]
  mass: 35.453000
- symbol: Cl # 65
  coordinates: [  0.6253202000000000,  0.9336441900000000,  0.8247734600000000 ]
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- symbol: Cl # 66
  coordinates: [  0.1706493500000000,  0.0696032800000000,  0.3129659800000000 ]
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- symbol: Cl # 67
  coordinates: [  0.5696032800000000,  0.8129659800000000,  0.3293506500000000 ]
  mass: 35.453000
- symbol: Cl # 68
  coordinates: [  0.8247734600000000,  0.6253202000000000,  0.9336441900000000 ]
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- symbol: Cl # 69
  coordinates: [  0.9303967200000000,  0.3129659800000000,  0.8293506500000000 ]
  mass: 35.453000
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  coordinates: [  0.6870340200000000,  0.1706493500000000,  0.9303967200000000 ]
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- symbol: Cl # 72
  coordinates: [  0.3247734600000000,  0.1253202000000000,  0.5663558100000000 ]
  mass: 35.453000
- symbol: Cl # 73
  coordinates: [  0.6752265400000000,  0.1253202000000000,  0.4336441900000000 ]
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- symbol: Cl # 74
  coordinates: [  0.6139559200000000,  0.3860440800000000,  0.3860440800000000 ]
  mass: 35.453000
- symbol: Cl # 75
  coordinates: [  0.8860440800000000,  0.8860440800000000,  0.8860440800000000 ]
  mass: 35.453000
- symbol: Cl # 76
  coordinates: [  0.8129659800000000,  0.3293506500000000,  0.5696032800000000 ]
  mass: 35.453000
- symbol: Cl # 77
  coordinates: [  0.1706493500000000,  0.9303967200000000,  0.6870340200000000 ]
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- symbol: Cl # 78
  coordinates: [  0.1870340200000000,  0.6706493500000000,  0.5696032800000000 ]
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- symbol: Cl # 79
  coordinates: [  0.6706493500000000,  0.4303967200000000,  0.8129659800000000 ]
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- symbol: Cl # 80
  coordinates: [  0.3293506500000000,  0.5696032800000000,  0.8129659800000000 ]
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- symbol: Cl # 81
  coordinates: [  0.6706493500000000,  0.5696032800000000,  0.1870340200000000 ]
  mass: 35.453000
- symbol: Cl # 82
  coordinates: [  0.8293506500000000,  0.9303967200000000,  0.3129659800000000 ]
  mass: 35.453000
- symbol: Cl # 83
  coordinates: [  0.1870340200000000,  0.3293506500000000,  0.4303967200000000 ]
  mass: 35.453000
- symbol: Cl # 84
  coordinates: [  0.6870340200000000,  0.8293506500000000,  0.0696032800000000 ]
  mass: 35.453000
- symbol: Cl # 85
  coordinates: [  0.0663558100000000,  0.1752265400000000,  0.6253202000000000 ]
  mass: 35.453000
- symbol: Cl # 86
  coordinates: [  0.8293506500000000,  0.0696032800000000,  0.6870340200000000 ]
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- symbol: Cl # 87
  coordinates: [  0.6253202000000000,  0.0663558100000000,  0.1752265400000000 ]
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- symbol: Cl # 88
  coordinates: [  0.5663558100000000,  0.6752265400000000,  0.8746798000000000 ]
  mass: 35.453000
poscar_order:
- 1
- 2
- 3
- 4
- 5
- 6
- 7
- 8
- 9
- 10
- 11
- 12
- 13
- 14
- 15
- 16
- 17
- 18
- 19
- 20
- 21
- 22
- 23
- 24
- 25
- 26
- 27
- 28
- 29
- 30
- 31
- 32
- 33
- 34
- 35
- 36
- 37
- 38
- 39
- 40
- 41
- 42
- 43
- 44
- 45
- 46
- 47
- 48
- 49
- 50
- 51
- 52
- 53
- 54
- 55
- 56
- 57
- 58
- 59
- 60
- 61
- 62
- 63
- 64
- 65
- 66
- 67
- 68
- 69
- 70
- 71
- 72
- 73
- 74
- 75
- 76
- 77
- 78
- 79
- 80
- 81
- 82
- 83
- 84
- 85
- 86
- 87
- 88

Citation

The initial crystal structure used to perform phonon calculation is obtained from the Materials Project. The phonon band structure paths are determined using SeeK-path. More details about how to obtain the crystal structure, how to determine the band structure paths, and those citations are found at References and citations.

License

The contents of this web page are licensed under a Creative Commons 4.0 Attribution International License.

license